============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. HIS 10 0.900 2.339 41.422 25.578 -99.200 -91.000 PHE 34 1.000 -2.081 31.458 23.634 -99.200 -91.000 HIS 35 0.900 6.076 29.633 17.534 -99.200 -91.000 TRP 36 1.040 6.349 34.134 23.901 -99.200 -91.000 TRP6 36 1.020 7.359 35.375 25.639 -99.200 -91.000 TYR 48 0.840 27.908 23.656 25.942 -99.200 -91.000 PHE 53 1.000 24.597 26.828 21.851 -99.200 -91.000 PHE 54 1.000 19.187 31.564 16.850 -99.200 -91.000 HIS 58 0.900 5.146 26.074 19.592 -99.200 -91.000 PHE 59 1.000 4.589 31.053 26.797 -99.200 -91.000 TYR 63 0.840 2.560 29.961 30.944 -99.200 -91.000 PHE 65 1.000 -4.091 27.581 36.314 -99.200 -91.000 PHE 72 1.000 19.226 24.299 23.602 -99.200 -91.000 TYR 77 0.840 29.411 15.950 22.818 -99.200 -91.000 HIS 78 0.900 23.499 19.500 28.477 -99.200 -91.000 TRP 96 1.040 4.247 23.931 35.083 -99.200 -91.000 TRP6 96 1.020 5.512 25.742 34.234 -99.200 -91.000 TYR 130 0.840 29.544 16.295 32.819 -99.200 -91.000 TYR 137 0.840 30.714 17.637 28.429 -99.200 -91.000 TRP 144 1.040 29.365 18.245 18.463 -99.200 -91.000 TRP6 144 1.020 27.181 17.334 18.472 -99.200 -91.000 TYR 148 0.840 26.823 21.059 14.387 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2c4oB1 ARG -2 HA 0.17 0.55 0.23 -0.75 4.34 4.55 2c4oB1 ARG -2 HB2 0.22 0.03 -0.11 -0.04 1.90 2.00 2c4oB1 ARG -2 HB3 0.17 -0.33 -0.14 -0.04 1.80 1.46 2c4oB1 ARG -2 HG2 0.12 -0.02 0.11 -0.04 1.67 1.84 2c4oB1 ARG -2 HG3 0.20 -0.08 0.06 -0.04 1.67 1.82 2c4oB1 ARG -2 HD2 0.33 0.40 -0.15 -0.04 3.22 3.75 2c4oB1 ARG -2 HD3 0.18 -0.25 -0.00 -0.04 3.22 3.10 2c4oB1 GLY -1 H 0.11 0.08 0.10 -0.55 8.43 8.16 2c4oB1 GLY -1 HA2 0.10 0.17 0.57 -0.51 4.01 4.34 2c4oB1 GLY -1 HA3 0.08 -0.03 0.44 -0.51 4.01 3.99 2c4oB1 SER 0 H 0.08 0.06 0.13 -0.55 8.46 8.19 2c4oB1 SER 0 HA 0.10 0.25 0.76 -0.75 4.49 4.84 2c4oB1 SER 0 HB2 0.06 -0.01 0.10 -0.04 3.95 4.05 2c4oB1 SER 0 HB3 0.06 0.05 0.01 -0.04 3.93 4.01 2c4oB1 MET 1 H 0.10 0.05 0.03 -0.55 8.47 8.10 2c4oB1 MET 1 HA 0.08 0.11 0.42 -0.75 4.52 4.38 2c4oB1 MET 1 HB2 0.11 -0.02 0.10 -0.04 2.15 2.30 2c4oB1 MET 1 HB3 0.16 -0.01 0.09 -0.04 2.03 2.22 2c4oB1 MET 1 HG2 0.24 0.17 -0.19 -0.04 2.63 2.80 2c4oB1 MET 1 HG3 0.13 -0.02 0.02 -0.04 2.56 2.65 2c4oB1 MET 1 HE3 0.13 -0.00 0.00 -0.04 2.10 2.19 2c4oB1 ALA 2 H 0.15 0.04 -0.30 -0.55 8.40 7.75 2c4oB1 ALA 2 HA 0.14 0.13 0.38 -0.75 4.34 4.24 2c4oB1 ALA 2 HB3 0.18 0.12 -0.04 -0.04 1.41 1.64 2c4oB1 LEU 3 H 0.10 0.22 -0.39 -0.55 8.37 7.75 2c4oB1 LEU 3 HA -0.22 0.02 0.33 -0.75 4.35 3.73 2c4oB1 LEU 3 HB2 0.22 0.21 0.16 -0.04 1.64 2.20 2c4oB1 LEU 3 HB3 0.10 0.03 0.15 -0.04 1.64 1.88 2c4oB1 LEU 3 HG 0.08 -0.02 -0.23 -0.04 1.64 1.43 2c4oB1 LEU 3 HD13 0.11 -0.02 0.06 -0.04 0.93 1.04 2c4oB1 LEU 3 HD23 0.13 -0.00 0.02 -0.04 0.89 1.00 2c4oB1 LYS 4 H 0.05 0.44 -0.34 -0.55 8.42 8.02 2c4oB1 LYS 4 HA 0.05 0.04 0.45 -0.75 4.32 4.10 2c4oB1 LYS 4 HB2 0.05 0.13 0.09 -0.04 1.87 2.10 2c4oB1 LYS 4 HB3 0.03 -0.03 -0.03 -0.04 1.79 1.73 2c4oB1 LYS 4 HG2 0.04 -0.04 -0.00 -0.04 1.46 1.42 2c4oB1 LYS 4 HG3 0.04 -0.03 0.01 -0.04 1.46 1.44 2c4oB1 LYS 4 HD2 0.06 -0.19 -0.10 -0.04 1.69 1.42 2c4oB1 LYS 4 HD3 0.06 0.35 0.13 -0.04 1.68 2.18 2c4oB1 LYS 4 HE2 0.06 -0.03 0.00 -0.04 2.99 2.98 2c4oB1 LYS 4 HE3 0.04 -0.03 -0.01 -0.04 2.99 2.96 2c4oB1 ARG 5 H 0.03 0.28 -0.39 -0.55 8.46 7.84 2c4oB1 ARG 5 HA 0.03 0.02 0.45 -0.75 4.34 4.08 2c4oB1 ARG 5 HB2 0.03 0.09 0.13 -0.04 1.90 2.10 2c4oB1 ARG 5 HB3 0.12 0.10 0.17 -0.04 1.80 2.15 2c4oB1 ARG 5 HG2 -0.12 -0.01 -0.05 -0.04 1.67 1.44 2c4oB1 ARG 5 HG3 0.22 -0.06 -0.19 -0.04 1.67 1.60 2c4oB1 ARG 5 HD2 0.01 -0.09 0.10 -0.04 3.22 3.21 2c4oB1 ARG 5 HD3 -0.05 -0.00 0.04 -0.04 3.22 3.17 2c4oB1 ILE 6 H -0.10 0.73 -0.12 -0.55 8.25 8.21 2c4oB1 ILE 6 HA -0.38 0.01 0.45 -0.75 4.18 3.51 2c4oB1 ILE 6 HB -0.33 0.07 0.18 -0.04 1.89 1.77 2c4oB1 ILE 6 HG12 -1.32 -0.08 -0.01 -0.04 1.49 0.03 2c4oB1 ILE 6 HG13 -0.43 0.39 -0.03 -0.04 1.21 1.10 2c4oB1 ILE 6 HG23 -0.73 0.03 -0.11 -0.04 0.93 0.09 2c4oB1 ILE 6 HD13 -1.16 0.03 -0.17 -0.04 0.88 -0.47 2c4oB1 HIS 7 H 0.06 0.53 0.03 -0.55 8.41 8.48 2c4oB1 HIS 7 HA 0.13 0.02 0.46 -0.75 4.63 4.48 2c4oB1 HIS 7 HB2 0.02 0.08 0.16 -0.04 3.26 3.48 2c4oB1 HIS 7 HB3 0.02 0.05 0.04 -0.04 3.20 3.27 2c4oB1 HIS 7 HD2 0.02 0.00 0.03 -0.04 6.97 6.98 2c4oB1 HIS 7 HE1 -0.02 0.02 0.01 -0.04 7.75 7.73 2c4oB1 LYS 8 H 0.08 0.16 -1.17 -0.55 8.42 6.94 2c4oB1 LYS 8 HA 0.04 0.08 0.69 -0.75 4.32 4.38 2c4oB1 LYS 8 HB2 0.03 0.04 0.10 -0.04 1.87 2.00 2c4oB1 LYS 8 HB3 0.04 0.13 0.22 -0.04 1.79 2.14 2c4oB1 LYS 8 HG2 0.02 -0.08 -0.03 -0.04 1.46 1.33 2c4oB1 LYS 8 HG3 0.01 -0.04 -0.01 -0.04 1.46 1.39 2c4oB1 LYS 8 HD2 0.03 0.14 0.06 -0.04 1.69 1.87 2c4oB1 LYS 8 HD3 0.04 -0.03 -0.66 -0.04 1.68 0.99 2c4oB1 LYS 8 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 2c4oB1 LYS 8 HE3 0.01 -0.05 -0.07 -0.04 2.99 2.84 2c4oB1 GLU 9 H 0.07 0.50 0.10 -0.55 8.60 8.72 2c4oB1 GLU 9 HA 0.08 0.07 0.56 -0.75 4.29 4.23 2c4oB1 GLU 9 HB2 0.07 0.25 0.28 -0.04 2.09 2.64 2c4oB1 GLU 9 HB3 0.04 0.02 0.09 -0.04 1.99 2.10 2c4oB1 GLU 9 HG2 0.07 0.10 0.10 -0.04 2.34 2.56 2c4oB1 GLU 9 HG3 0.11 -0.17 0.14 -0.04 2.34 2.39 2c4oB1 LEU 10 H 0.23 0.39 -0.10 -0.55 8.37 8.35 2c4oB1 LEU 10 HA 0.45 0.09 0.45 -0.75 4.35 4.59 2c4oB1 LEU 10 HB2 0.59 0.09 0.11 -0.04 1.64 2.39 2c4oB1 LEU 10 HB3 0.41 0.06 0.05 -0.04 1.64 2.11 2c4oB1 LEU 10 HG -0.17 0.02 0.08 -0.04 1.64 1.53 2c4oB1 LEU 10 HD13 -0.14 0.00 0.03 -0.04 0.93 0.77 2c4oB1 LEU 10 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.85 2c4oB1 ASN 11 H 0.15 0.29 -0.41 -0.55 8.53 8.01 2c4oB1 ASN 11 HA 0.06 0.05 0.42 -0.75 4.76 4.53 2c4oB1 ASN 11 HB2 -0.00 -0.04 0.12 -0.04 2.88 2.91 2c4oB1 ASN 11 HB3 0.02 0.24 0.20 -0.04 2.79 3.21 2c4oB1 ASN 11 HD21 0.01 -0.03 -0.15 -0.04 7.03 6.82 2c4oB1 ASN 11 HD22 0.02 -0.07 -0.27 -0.04 7.74 7.38 2c4oB1 ASP 12 H 0.09 0.22 -0.52 -0.55 8.40 7.64 2c4oB1 ASP 12 HA 0.04 0.06 0.47 -0.75 4.63 4.44 2c4oB1 ASP 12 HB2 0.07 0.06 0.13 -0.04 2.71 2.93 2c4oB1 ASP 12 HB3 0.04 -0.04 0.03 -0.04 2.70 2.69 2c4oB1 LEU 13 H 0.12 0.50 -0.14 -0.55 8.37 8.30 2c4oB1 LEU 13 HA 0.08 0.04 0.38 -0.75 4.35 4.09 2c4oB1 LEU 13 HB2 0.21 0.10 0.28 -0.04 1.64 2.18 2c4oB1 LEU 13 HB3 0.14 0.06 -0.02 -0.04 1.64 1.77 2c4oB1 LEU 13 HG 0.17 -0.15 0.01 -0.04 1.64 1.63 2c4oB1 LEU 13 HD13 0.33 -0.01 -0.05 -0.04 0.93 1.16 2c4oB1 LEU 13 HD23 0.10 0.01 0.07 -0.04 0.89 1.02 2c4oB1 ALA 14 H 0.08 0.41 -0.32 -0.55 8.40 8.03 2c4oB1 ALA 14 HA 0.03 0.07 0.49 -0.75 4.34 4.18 2c4oB1 ALA 14 HB3 0.03 -0.01 0.08 -0.04 1.41 1.47 2c4oB1 ARG 15 H 0.04 0.43 -0.16 -0.55 8.46 8.22 2c4oB1 ARG 15 HA 0.02 0.02 0.47 -0.75 4.34 4.09 2c4oB1 ARG 15 HB2 0.02 0.00 0.15 -0.04 1.90 2.03 2c4oB1 ARG 15 HB3 0.02 0.05 0.10 -0.04 1.80 1.93 2c4oB1 ARG 15 HG2 0.01 0.00 0.10 -0.04 1.67 1.74 2c4oB1 ARG 15 HG3 0.01 -0.05 0.12 -0.04 1.67 1.72 2c4oB1 ARG 15 HD2 0.01 -0.02 0.03 -0.04 3.22 3.19 2c4oB1 ARG 15 HD3 0.01 0.00 0.01 -0.04 3.22 3.20 2c4oB1 ASP 16 H 0.03 0.21 -0.92 -0.55 8.40 7.18 2c4oB1 ASP 16 HA 0.02 0.07 0.58 -0.75 4.63 4.54 2c4oB1 ASP 16 HB2 0.02 -0.04 -0.19 -0.04 2.71 2.46 2c4oB1 ASP 16 HB3 0.03 0.02 0.13 -0.04 2.70 2.83 2c4oB1 PRO 17 HA 0.04 0.24 0.50 -0.51 4.44 4.70 2c4oB1 PRO 17 HB2 0.02 -0.11 0.12 -0.04 2.28 2.26 2c4oB1 PRO 17 HB3 0.02 0.01 0.08 -0.04 2.02 2.08 2c4oB1 PRO 17 HG2 0.02 -0.09 0.08 -0.04 2.03 2.00 2c4oB1 PRO 17 HG3 0.02 0.15 0.17 -0.04 2.03 2.33 2c4oB1 PRO 17 HD2 0.02 -0.02 -0.00 -0.04 3.68 3.64 2c4oB1 PRO 17 HD3 0.02 0.19 -0.40 -0.04 3.65 3.42 2c4oB1 PRO 18 HA 0.03 -0.05 0.49 -0.51 4.44 4.39 2c4oB1 PRO 18 HB2 0.03 0.00 0.05 -0.04 2.28 2.33 2c4oB1 PRO 18 HB3 0.04 -0.02 0.16 -0.04 2.02 2.15 2c4oB1 PRO 18 HG2 0.04 0.14 0.15 -0.04 2.03 2.33 2c4oB1 PRO 18 HG3 0.06 -0.07 0.09 -0.04 2.03 2.07 2c4oB1 PRO 18 HD2 0.05 0.09 0.28 -0.04 3.68 4.05 2c4oB1 PRO 18 HD3 0.05 0.21 0.32 -0.04 3.65 4.20 2c4oB1 ALA 19 H 0.02 0.04 0.21 -0.55 8.40 8.12 2c4oB1 ALA 19 HA 0.02 0.05 0.38 -0.75 4.34 4.04 2c4oB1 ALA 19 HB3 0.02 -0.00 0.10 -0.04 1.41 1.49 2c4oB1 GLN 20 H 0.02 0.10 0.15 -0.55 8.47 8.20 2c4oB1 GLN 20 HA 0.02 -0.01 0.33 -0.75 4.36 3.95 2c4oB1 GLN 20 HB2 0.03 -0.02 0.19 -0.04 2.15 2.30 2c4oB1 GLN 20 HB3 0.03 -0.06 0.02 -0.04 2.02 1.96 2c4oB1 GLN 20 HG2 0.03 0.05 -0.76 -0.04 2.40 1.68 2c4oB1 GLN 20 HG3 0.03 0.03 -0.14 -0.04 2.39 2.28 2c4oB1 GLN 20 HE21 0.04 -0.08 -0.05 -0.04 6.97 6.84 2c4oB1 GLN 20 HE22 0.03 -0.04 -0.13 -0.04 7.69 7.50 2c4oB1 CYS 21 H 0.03 0.38 -0.77 -0.55 8.50 7.59 2c4oB1 CYS 21 HA 0.03 0.25 1.12 -0.75 4.58 5.22 2c4oB1 CYS 21 HB2 0.03 0.04 -0.02 -0.04 2.97 2.98 2c4oB1 CYS 21 HB3 0.04 -0.07 -0.07 -0.04 2.97 2.83 2c4oB1 SER 22 H 0.03 0.66 0.39 -0.55 8.46 8.99 2c4oB1 SER 22 HA 0.03 0.22 0.96 -0.75 4.49 4.96 2c4oB1 SER 22 HB2 0.03 0.04 -0.08 -0.04 3.95 3.90 2c4oB1 SER 22 HB3 0.05 -0.12 0.14 -0.04 3.93 3.95 2c4oB1 ALA 23 H 0.03 0.27 0.13 -0.55 8.40 8.28 2c4oB1 ALA 23 HA 0.11 0.43 0.84 -0.75 4.34 4.96 2c4oB1 ALA 23 HB3 0.29 -0.00 -0.08 -0.04 1.41 1.58 2c4oB1 GLY 24 H -0.10 0.58 0.37 -0.55 8.43 8.73 2c4oB1 GLY 24 HA2 -2.00 0.05 0.44 -0.51 4.01 2.00 2c4oB1 GLY 24 HA3 -0.64 0.08 0.38 -0.51 4.01 3.33 2c4oB1 PRO 25 HA -0.55 0.18 0.66 -0.51 4.44 4.22 2c4oB1 PRO 25 HB2 -0.24 0.05 -0.22 -0.04 2.28 1.83 2c4oB1 PRO 25 HB3 -0.34 0.00 0.04 -0.04 2.02 1.68 2c4oB1 PRO 25 HG2 -0.43 0.04 0.09 -0.04 2.03 1.69 2c4oB1 PRO 25 HG3 -0.46 -0.00 0.02 -0.04 2.03 1.55 2c4oB1 PRO 25 HD2 -0.99 0.11 0.24 -0.04 3.68 2.99 2c4oB1 PRO 25 HD3 -2.07 0.10 0.13 -0.04 3.65 1.78 2c4oB1 VAL 26 H -0.21 0.55 0.28 -0.55 8.24 8.32 2c4oB1 VAL 26 HA -0.18 0.10 0.61 -0.75 4.13 3.91 2c4oB1 VAL 26 HB -0.38 -0.01 0.18 -0.04 2.12 1.87 2c4oB1 VAL 26 HG13 -0.12 -0.02 -0.06 -0.04 0.97 0.73 2c4oB1 VAL 26 HG23 -0.27 -0.01 -0.15 -0.04 0.95 0.48 2c4oB1 GLY 27 H -0.12 0.36 0.11 -0.55 8.43 8.24 2c4oB1 GLY 27 HA2 -0.05 0.02 0.31 -0.51 4.01 3.78 2c4oB1 GLY 27 HA3 -0.03 0.12 0.95 -0.51 4.01 4.53 2c4oB1 ASP 28 H 0.01 0.14 0.10 -0.55 8.40 8.10 2c4oB1 ASP 28 HA -0.02 0.29 0.91 -0.75 4.63 5.05 2c4oB1 ASP 28 HB2 0.01 -0.02 0.07 -0.04 2.71 2.73 2c4oB1 ASP 28 HB3 0.01 -0.01 0.17 -0.04 2.70 2.84 2c4oB1 ASP 29 H 0.05 0.22 -0.19 -0.55 8.40 7.93 2c4oB1 ASP 29 HA 0.13 0.13 0.83 -0.75 4.63 4.97 2c4oB1 ASP 29 HB2 0.12 0.02 0.06 -0.04 2.71 2.87 2c4oB1 ASP 29 HB3 0.22 0.10 0.16 -0.04 2.70 3.14 2c4oB1 MET 30 H 0.23 0.21 0.13 -0.55 8.47 8.49 2c4oB1 MET 30 HA 0.16 0.16 0.44 -0.75 4.52 4.52 2c4oB1 MET 30 HB2 0.06 0.04 0.09 -0.04 2.15 2.29 2c4oB1 MET 30 HB3 0.03 0.02 0.03 -0.04 2.03 2.07 2c4oB1 MET 30 HG2 -0.09 0.03 0.05 -0.04 2.63 2.58 2c4oB1 MET 30 HG3 -0.12 -0.03 0.02 -0.04 2.56 2.39 2c4oB1 MET 30 HE3 -0.49 0.01 -0.03 -0.04 2.10 1.55 2c4oB1 PHE 31 H 0.58 0.04 -0.17 -0.55 8.34 8.24 2c4oB1 PHE 31 HA 0.10 0.14 0.61 -0.75 4.62 4.72 2c4oB1 PHE 31 HB2 0.12 -0.04 0.03 -0.04 3.15 3.22 2c4oB1 PHE 31 HB3 0.13 0.13 0.15 -0.04 3.06 3.42 2c4oB1 PHE 31 HD2 0.06 -0.01 -0.05 -0.04 7.28 7.24 2c4oB1 PHE 31 HE2 0.04 0.12 0.00 -0.04 7.38 7.51 2c4oB1 PHE 31 HZ 0.04 0.32 0.12 -0.04 7.32 7.76 2c4oB1 HIS 32 H 0.50 0.22 -0.55 -0.55 8.41 8.04 2c4oB1 HIS 32 HA 0.41 0.33 1.07 -0.75 4.63 5.69 2c4oB1 HIS 32 HB2 0.32 -0.06 -0.05 -0.04 3.26 3.42 2c4oB1 HIS 32 HB3 0.21 -0.03 0.16 -0.04 3.20 3.50 2c4oB1 HIS 32 HD2 0.12 -0.04 0.04 -0.04 6.97 7.05 2c4oB1 HIS 32 HE1 -0.16 -0.03 0.02 -0.04 7.75 7.53 2c4oB1 TRP 33 H 0.44 0.71 0.24 -0.55 7.97 8.81 2c4oB1 TRP 33 HA -0.06 0.11 0.99 -0.75 4.62 4.90 2c4oB1 TRP 33 HB2 0.13 -0.05 -0.10 -0.04 3.23 3.17 2c4oB1 TRP 33 HB3 0.04 0.02 -0.10 -0.04 3.23 3.15 2c4oB1 TRP 33 HD1 0.11 -0.15 -0.86 -0.04 7.22 6.29 2c4oB1 TRP 33 HE1 -0.29 0.09 0.01 -0.04 10.20 9.97 2c4oB1 TRP 33 HE3 0.08 0.01 -0.25 -0.04 7.59 7.38 2c4oB1 TRP 33 HZ2 -0.20 -0.03 -0.10 -0.04 7.44 7.06 2c4oB1 TRP 33 HZ3 0.06 0.07 -0.24 -0.04 7.13 6.98 2c4oB1 TRP 33 HH2 0.00 -0.07 -0.04 -0.04 7.19 7.04 2c4oB1 GLN 34 H 0.02 0.68 0.37 -0.55 8.47 9.00 2c4oB1 GLN 34 HA 0.00 0.25 1.03 -0.75 4.36 4.88 2c4oB1 GLN 34 HB2 -0.02 0.00 -0.01 -0.04 2.15 2.07 2c4oB1 GLN 34 HB3 -0.12 -0.01 -0.01 -0.04 2.02 1.84 2c4oB1 GLN 34 HG2 -0.18 -0.02 -0.14 -0.04 2.40 2.02 2c4oB1 GLN 34 HG3 -0.12 -0.04 0.19 -0.04 2.39 2.37 2c4oB1 GLN 34 HE21 -0.06 -0.01 -0.12 -0.04 6.97 6.73 2c4oB1 GLN 34 HE22 -0.10 -0.07 -0.15 -0.04 7.69 7.33 2c4oB1 ALA 35 H 0.06 0.54 0.39 -0.55 8.40 8.84 2c4oB1 ALA 35 HA 0.07 0.32 0.98 -0.75 4.34 4.95 2c4oB1 ALA 35 HB3 0.03 -0.02 -0.01 -0.04 1.41 1.36 2c4oB1 THR 36 H 0.05 0.48 0.34 -0.55 8.28 8.60 2c4oB1 THR 36 HA -0.01 0.26 1.03 -0.75 4.39 4.91 2c4oB1 THR 36 HB 0.05 -0.06 0.11 -0.04 4.32 4.37 2c4oB1 THR 36 HG23 -0.14 0.01 -0.18 -0.04 1.22 0.86 2c4oB1 ILE 37 H -0.03 0.73 0.33 -0.55 8.25 8.73 2c4oB1 ILE 37 HA 0.03 0.23 1.11 -0.75 4.18 4.80 2c4oB1 ILE 37 HB -0.00 -0.03 -0.14 -0.04 1.89 1.67 2c4oB1 ILE 37 HG12 0.04 0.07 -0.06 -0.04 1.49 1.49 2c4oB1 ILE 37 HG13 0.01 -0.07 -0.13 -0.04 1.21 0.97 2c4oB1 ILE 37 HG23 0.18 0.06 0.04 -0.04 0.93 1.17 2c4oB1 ILE 37 HD13 0.08 -0.01 -0.71 -0.04 0.88 0.19 2c4oB1 MET 38 H 0.05 0.39 0.18 -0.55 8.47 8.54 2c4oB1 MET 38 HA 0.08 0.26 0.87 -0.75 4.52 4.99 2c4oB1 MET 38 HB2 0.05 -0.04 0.10 -0.04 2.15 2.21 2c4oB1 MET 38 HB3 0.04 0.02 0.05 -0.04 2.03 2.10 2c4oB1 MET 38 HG2 0.00 -0.10 -0.01 -0.04 2.63 2.48 2c4oB1 MET 38 HG3 0.03 0.46 0.26 -0.04 2.56 3.27 2c4oB1 MET 38 HE3 0.03 -0.01 0.01 -0.04 2.10 2.09 2c4oB1 GLY 39 H 0.33 0.52 0.22 -0.55 8.43 8.96 2c4oB1 GLY 39 HA2 0.15 -0.03 0.22 -0.51 4.01 3.83 2c4oB1 GLY 39 HA3 0.34 0.17 0.17 -0.51 4.01 4.19 2c4oB1 PRO 40 HA 0.07 0.04 0.38 -0.51 4.44 4.42 2c4oB1 PRO 40 HB2 0.11 -0.08 -0.06 -0.04 2.28 2.22 2c4oB1 PRO 40 HB3 0.07 -0.02 0.06 -0.04 2.02 2.09 2c4oB1 PRO 40 HG2 0.05 0.07 -0.03 -0.04 2.03 2.08 2c4oB1 PRO 40 HG3 0.04 0.08 0.05 -0.04 2.03 2.16 2c4oB1 PRO 40 HD2 0.11 0.03 0.04 -0.04 3.68 3.82 2c4oB1 PRO 40 HD3 0.02 0.16 0.09 -0.04 3.65 3.88 2c4oB1 ASN 41 H 0.06 0.09 0.16 -0.55 8.53 8.29 2c4oB1 ASN 41 HA 0.07 0.18 0.54 -0.75 4.76 4.79 2c4oB1 ASN 41 HB2 0.04 -0.02 0.17 -0.04 2.88 3.03 2c4oB1 ASN 41 HB3 0.04 0.00 0.00 -0.04 2.79 2.79 2c4oB1 ASN 41 HD21 0.03 -0.00 0.02 -0.04 7.03 7.04 2c4oB1 ASN 41 HD22 0.04 -0.00 0.03 -0.04 7.74 7.76 2c4oB1 ASP 42 H 0.06 0.05 -0.10 -0.55 8.40 7.87 2c4oB1 ASP 42 HA 0.05 0.29 0.96 -0.75 4.63 5.18 2c4oB1 ASP 42 HB2 0.04 -0.03 0.09 -0.04 2.71 2.77 2c4oB1 ASP 42 HB3 0.04 0.01 0.20 -0.04 2.70 2.91 2c4oB1 SER 43 H 0.10 0.27 -0.52 -0.55 8.46 7.76 2c4oB1 SER 43 HA 0.11 0.23 0.79 -0.75 4.49 4.87 2c4oB1 SER 43 HB2 0.29 0.15 0.07 -0.04 3.95 4.42 2c4oB1 SER 43 HB3 0.15 -0.04 -0.08 -0.04 3.93 3.92 2c4oB1 PRO 44 HA -0.04 0.10 0.41 -0.51 4.44 4.40 2c4oB1 PRO 44 HB2 -0.34 -0.02 0.01 -0.04 2.28 1.89 2c4oB1 PRO 44 HB3 -0.07 -0.02 0.19 -0.04 2.02 2.08 2c4oB1 PRO 44 HG2 -0.74 0.07 -0.00 -0.04 2.03 1.32 2c4oB1 PRO 44 HG3 0.06 0.03 0.07 -0.04 2.03 2.14 2c4oB1 PRO 44 HD2 0.20 0.16 0.22 -0.04 3.68 4.22 2c4oB1 PRO 44 HD3 0.10 0.12 0.18 -0.04 3.65 4.01 2c4oB1 TYR 45 H 0.19 0.01 -0.69 -0.55 8.29 7.26 2c4oB1 TYR 45 HA 0.19 0.22 0.71 -0.75 4.56 4.92 2c4oB1 TYR 45 HB2 0.10 -0.02 -0.04 -0.04 3.06 3.05 2c4oB1 TYR 45 HB3 0.26 -0.02 0.10 -0.04 2.98 3.28 2c4oB1 TYR 45 HD2 0.08 -0.01 -0.05 -0.04 7.15 7.12 2c4oB1 TYR 45 HE2 0.05 0.02 0.00 -0.04 6.85 6.88 2c4oB1 GLN 46 H 0.12 0.35 -0.30 -0.55 8.47 8.09 2c4oB1 GLN 46 HA 0.13 0.24 0.26 -0.75 4.36 4.24 2c4oB1 GLN 46 HB2 0.08 0.12 0.13 -0.04 2.15 2.44 2c4oB1 GLN 46 HB3 0.06 -0.07 0.04 -0.04 2.02 2.02 2c4oB1 GLN 46 HG2 0.05 -0.01 -0.18 -0.04 2.40 2.22 2c4oB1 GLN 46 HG3 0.06 -0.08 0.13 -0.04 2.39 2.46 2c4oB1 GLN 46 HE21 0.03 -0.20 0.07 -0.04 6.97 6.83 2c4oB1 GLN 46 HE22 0.05 1.47 0.43 -0.04 7.69 9.59 2c4oB1 GLY 47 H 0.08 0.17 0.13 -0.55 8.43 8.25 2c4oB1 GLY 47 HA2 0.03 -0.06 0.35 -0.51 4.01 3.83 2c4oB1 GLY 47 HA3 0.03 0.06 0.44 -0.51 4.01 4.04 2c4oB1 GLY 48 H 0.14 0.41 -0.52 -0.55 8.43 7.91 2c4oB1 GLY 48 HA2 -0.11 0.24 0.60 -0.51 4.01 4.22 2c4oB1 GLY 48 HA3 -0.06 -0.00 0.24 -0.51 4.01 3.68 2c4oB1 VAL 49 H -0.40 0.62 0.36 -0.55 8.24 8.27 2c4oB1 VAL 49 HA -0.15 0.18 0.95 -0.75 4.13 4.35 2c4oB1 VAL 49 HB -0.15 0.00 -0.04 -0.04 2.12 1.89 2c4oB1 VAL 49 HG13 -0.23 0.06 0.16 -0.04 0.97 0.91 2c4oB1 VAL 49 HG23 -0.45 -0.04 -0.19 -0.04 0.95 0.24 2c4oB1 PHE 50 H 0.06 0.68 0.29 -0.55 8.34 8.82 2c4oB1 PHE 50 HA -0.07 0.16 1.08 -0.75 4.62 5.03 2c4oB1 PHE 50 HB2 0.21 -0.01 0.10 -0.04 3.15 3.41 2c4oB1 PHE 50 HB3 0.52 0.01 0.00 -0.04 3.06 3.55 2c4oB1 PHE 50 HD2 0.09 0.18 -0.12 -0.04 7.28 7.39 2c4oB1 PHE 50 HE2 0.16 0.08 -0.04 -0.04 7.38 7.54 2c4oB1 PHE 50 HZ 0.30 0.00 -0.01 -0.04 7.32 7.57 2c4oB1 PHE 51 H 0.17 0.12 0.25 -0.55 8.34 8.32 2c4oB1 PHE 51 HA 0.03 0.39 1.09 -0.75 4.62 5.37 2c4oB1 PHE 51 HB2 0.06 -0.08 0.09 -0.04 3.15 3.18 2c4oB1 PHE 51 HB3 0.01 0.04 0.09 -0.04 3.06 3.15 2c4oB1 PHE 51 HD2 0.02 0.03 -0.02 -0.04 7.28 7.27 2c4oB1 PHE 51 HE2 -0.00 0.02 -0.05 -0.04 7.38 7.31 2c4oB1 PHE 51 HZ -0.01 0.00 -0.06 -0.04 7.32 7.22 2c4oB1 LEU 52 H 0.09 0.62 0.47 -0.55 8.37 9.00 2c4oB1 LEU 52 HA -0.07 0.18 1.07 -0.75 4.35 4.79 2c4oB1 LEU 52 HB2 -0.17 -0.05 -0.02 -0.04 1.64 1.36 2c4oB1 LEU 52 HB3 -0.20 0.01 -0.08 -0.04 1.64 1.33 2c4oB1 LEU 52 HG -0.92 0.02 -0.19 -0.04 1.64 0.50 2c4oB1 LEU 52 HD13 -0.74 -0.04 -0.62 -0.04 0.93 -0.51 2c4oB1 LEU 52 HD23 -0.59 -0.02 -0.23 -0.04 0.89 0.01 2c4oB1 THR 53 H -0.04 0.59 0.33 -0.55 8.28 8.61 2c4oB1 THR 53 HA -0.02 0.21 1.04 -0.75 4.39 4.86 2c4oB1 THR 53 HB -0.02 -0.02 0.11 -0.04 4.32 4.35 2c4oB1 THR 53 HG23 -0.09 0.01 -0.10 -0.04 1.22 1.00 2c4oB1 ILE 54 H -0.03 0.66 0.27 -0.55 8.25 8.60 2c4oB1 ILE 54 HA -0.18 0.42 1.05 -0.75 4.18 4.72 2c4oB1 ILE 54 HB 0.10 -0.13 -0.09 -0.04 1.89 1.73 2c4oB1 ILE 54 HG12 -0.14 0.04 -0.29 -0.04 1.49 1.06 2c4oB1 ILE 54 HG13 -0.03 -0.05 -0.67 -0.04 1.21 0.41 2c4oB1 ILE 54 HG23 -0.63 -0.01 -0.26 -0.04 0.93 -0.02 2c4oB1 ILE 54 HD13 0.07 -0.01 -0.26 -0.04 0.88 0.64 2c4oB1 HIS 55 H -0.18 0.35 0.16 -0.55 8.41 8.19 2c4oB1 HIS 55 HA 0.12 0.38 1.08 -0.75 4.63 5.45 2c4oB1 HIS 55 HB2 -0.06 -0.01 0.17 -0.04 3.26 3.32 2c4oB1 HIS 55 HB3 -0.01 0.01 0.02 -0.04 3.20 3.17 2c4oB1 HIS 55 HD2 0.08 0.09 0.19 -0.04 6.97 7.29 2c4oB1 HIS 55 HE1 -0.17 -0.02 -0.05 -0.04 7.75 7.46 2c4oB1 PHE 56 H 0.37 0.44 0.19 -0.55 8.34 8.79 2c4oB1 PHE 56 HA -0.25 0.07 0.62 -0.75 4.62 4.31 2c4oB1 PHE 56 HB2 -0.34 -0.04 0.13 -0.04 3.15 2.86 2c4oB1 PHE 56 HB3 -0.54 0.05 0.02 -0.04 3.06 2.55 2c4oB1 PHE 56 HD2 -1.37 0.06 -0.06 -0.04 7.28 5.87 2c4oB1 PHE 56 HE2 -1.34 -0.04 -0.12 -0.04 7.38 5.84 2c4oB1 PHE 56 HZ -1.64 -0.04 -0.10 -0.04 7.32 5.51 2c4oB1 PRO 57 HA 0.10 0.07 0.46 -0.51 4.44 4.56 2c4oB1 PRO 57 HB2 0.09 -0.07 -0.07 -0.04 2.28 2.19 2c4oB1 PRO 57 HB3 0.01 0.16 0.03 -0.04 2.02 2.17 2c4oB1 PRO 57 HG2 0.26 -0.22 0.00 -0.04 2.03 2.03 2c4oB1 PRO 57 HG3 0.02 0.19 -0.39 -0.04 2.03 1.81 2c4oB1 PRO 57 HD2 0.05 0.02 0.13 -0.04 3.68 3.84 2c4oB1 PRO 57 HD3 -0.11 0.29 0.04 -0.04 3.65 3.83 2c4oB1 THR 58 H 0.12 0.14 0.13 -0.55 8.28 8.12 2c4oB1 THR 58 HA 0.40 0.31 0.41 -0.75 4.39 4.76 2c4oB1 THR 58 HB 0.06 -0.05 0.09 -0.04 4.32 4.39 2c4oB1 THR 58 HG23 0.03 -0.02 0.08 -0.04 1.22 1.28 2c4oB1 ASP 59 H 0.22 0.09 -1.25 -0.55 8.40 6.91 2c4oB1 ASP 59 HA 0.20 0.09 0.68 -0.75 4.63 4.85 2c4oB1 ASP 59 HB2 0.11 0.01 -0.22 -0.04 2.71 2.57 2c4oB1 ASP 59 HB3 0.15 -0.00 -0.16 -0.04 2.70 2.65 2c4oB1 TYR 60 H 0.33 0.59 0.10 -0.55 8.29 8.77 2c4oB1 TYR 60 HA 0.15 0.02 0.43 -0.75 4.56 4.40 2c4oB1 TYR 60 HB2 0.12 0.18 0.15 -0.04 3.06 3.47 2c4oB1 TYR 60 HB3 0.03 -0.08 0.03 -0.04 2.98 2.92 2c4oB1 TYR 60 HD2 -0.01 0.09 -0.01 -0.04 7.15 7.18 2c4oB1 TYR 60 HE2 0.04 0.00 -0.03 -0.04 6.85 6.82 2c4oB1 PRO 61 HA -0.92 0.10 0.38 -0.51 4.44 3.49 2c4oB1 PRO 61 HB2 -0.48 0.15 0.23 -0.04 2.28 2.14 2c4oB1 PRO 61 HB3 -0.89 -0.00 0.13 -0.04 2.02 1.21 2c4oB1 PRO 61 HG2 -0.85 -0.01 -0.03 -0.04 2.03 1.09 2c4oB1 PRO 61 HG3 -0.42 0.06 0.08 -0.04 2.03 1.70 2c4oB1 PRO 61 HD2 -0.37 0.06 0.39 -0.04 3.68 3.71 2c4oB1 PRO 61 HD3 -0.17 0.07 -0.07 -0.04 3.65 3.44 2c4oB1 PHE 62 H 0.12 0.42 0.02 -0.55 8.34 8.35 2c4oB1 PHE 62 HA 0.15 0.05 0.50 -0.75 4.62 4.56 2c4oB1 PHE 62 HB2 0.08 0.13 0.04 -0.04 3.15 3.35 2c4oB1 PHE 62 HB3 0.07 -0.05 0.12 -0.04 3.06 3.16 2c4oB1 PHE 62 HD2 0.04 0.18 -0.05 -0.04 7.28 7.41 2c4oB1 PHE 62 HE2 0.01 -0.03 -0.02 -0.04 7.38 7.30 2c4oB1 PHE 62 HZ 0.00 -0.03 -0.01 -0.04 7.32 7.24 2c4oB1 LYS 63 H 0.21 0.05 -0.53 -0.55 8.42 7.59 2c4oB1 LYS 63 HA 0.01 0.22 0.71 -0.75 4.32 4.51 2c4oB1 LYS 63 HB2 0.07 -0.15 -0.16 -0.04 1.87 1.59 2c4oB1 LYS 63 HB3 -0.04 0.10 -0.03 -0.04 1.79 1.78 2c4oB1 LYS 63 HG2 0.12 0.19 -0.36 -0.04 1.46 1.38 2c4oB1 LYS 63 HG3 0.15 -0.08 -0.32 -0.04 1.46 1.16 2c4oB1 LYS 63 HD2 0.03 0.06 -0.05 -0.04 1.69 1.68 2c4oB1 LYS 63 HD3 0.06 -0.02 -0.10 -0.04 1.68 1.57 2c4oB1 LYS 63 HE2 0.03 0.06 -0.08 -0.04 2.99 2.96 2c4oB1 LYS 63 HE3 0.02 0.01 -0.06 -0.04 2.99 2.92 2c4oB1 PRO 64 HA -2.43 0.08 0.46 -0.51 4.44 2.03 2c4oB1 PRO 64 HB2 -0.71 0.18 -0.02 -0.04 2.28 1.68 2c4oB1 PRO 64 HB3 -1.52 -0.01 -0.05 -0.04 2.02 0.41 2c4oB1 PRO 64 HG2 -0.37 -0.01 0.04 -0.04 2.03 1.65 2c4oB1 PRO 64 HG3 -0.30 0.04 -0.00 -0.04 2.03 1.72 2c4oB1 PRO 64 HD2 -0.26 0.01 0.16 -0.04 3.68 3.55 2c4oB1 PRO 64 HD3 -0.53 0.17 0.06 -0.04 3.65 3.31 2c4oB1 PRO 65 HA -0.35 0.18 0.63 -0.51 4.44 4.39 2c4oB1 PRO 65 HB2 -0.69 -0.03 -0.18 -0.04 2.28 1.34 2c4oB1 PRO 65 HB3 -0.93 -0.02 0.00 -0.04 2.02 1.03 2c4oB1 PRO 65 HG2 -0.33 0.02 -0.03 -0.04 2.03 1.65 2c4oB1 PRO 65 HG3 -0.30 -0.05 -0.04 -0.04 2.03 1.60 2c4oB1 PRO 65 HD2 -1.03 0.10 0.16 -0.04 3.68 2.87 2c4oB1 PRO 65 HD3 -0.42 0.14 0.14 -0.04 3.65 3.47 2c4oB1 LYS 66 H -0.20 0.71 0.30 -0.55 8.42 8.67 2c4oB1 LYS 66 HA -0.12 0.13 0.67 -0.75 4.32 4.25 2c4oB1 LYS 66 HB2 -0.03 0.09 0.21 -0.04 1.87 2.10 2c4oB1 LYS 66 HB3 0.03 -0.07 0.19 -0.04 1.79 1.90 2c4oB1 LYS 66 HG2 0.01 -0.05 -0.01 -0.04 1.46 1.37 2c4oB1 LYS 66 HG3 -0.02 0.02 -0.03 -0.04 1.46 1.39 2c4oB1 LYS 66 HD2 -0.08 0.09 -0.03 -0.04 1.69 1.63 2c4oB1 LYS 66 HD3 -0.05 -0.01 -0.01 -0.04 1.68 1.57 2c4oB1 LYS 66 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.86 2c4oB1 LYS 66 HE3 -0.03 -0.00 -0.01 -0.04 2.99 2.90 2c4oB1 VAL 67 H -0.12 0.26 0.19 -0.55 8.24 8.02 2c4oB1 VAL 67 HA -0.13 0.41 1.10 -0.75 4.13 4.77 2c4oB1 VAL 67 HB -0.10 -0.02 0.05 -0.04 2.12 2.00 2c4oB1 VAL 67 HG13 -0.14 -0.00 -0.22 -0.04 0.97 0.57 2c4oB1 VAL 67 HG23 -0.19 0.01 -0.26 -0.04 0.95 0.47 2c4oB1 ALA 68 H -0.08 0.49 0.30 -0.55 8.40 8.57 2c4oB1 ALA 68 HA 0.02 0.15 0.79 -0.75 4.34 4.55 2c4oB1 ALA 68 HB3 0.03 0.02 -0.13 -0.04 1.41 1.29 2c4oB1 PHE 69 H 0.22 0.66 0.23 -0.55 8.34 8.89 2c4oB1 PHE 69 HA 0.05 0.10 0.77 -0.75 4.62 4.79 2c4oB1 PHE 69 HB2 0.01 0.14 0.21 -0.04 3.15 3.47 2c4oB1 PHE 69 HB3 0.06 0.14 -0.03 -0.04 3.06 3.18 2c4oB1 PHE 69 HD2 0.03 0.01 -0.02 -0.04 7.28 7.26 2c4oB1 PHE 69 HE2 -0.10 -0.04 -0.14 -0.04 7.38 7.07 2c4oB1 PHE 69 HZ -0.29 -0.01 -0.16 -0.04 7.32 6.82 2c4oB1 THR 70 H 0.22 0.68 0.41 -0.55 8.28 9.04 2c4oB1 THR 70 HA 0.13 0.15 0.72 -0.75 4.39 4.65 2c4oB1 THR 70 HB 0.20 -0.01 -0.05 -0.04 4.32 4.42 2c4oB1 THR 70 HG23 0.09 -0.01 -0.07 -0.04 1.22 1.19 2c4oB1 THR 71 H 0.41 0.15 0.21 -0.55 8.28 8.50 2c4oB1 THR 71 HA 0.22 0.13 0.76 -0.75 4.39 4.75 2c4oB1 THR 71 HB 0.54 -0.05 0.20 -0.04 4.32 4.96 2c4oB1 THR 71 HG23 0.11 0.15 -0.03 -0.04 1.22 1.41 2c4oB1 ARG 72 H 0.10 0.12 0.14 -0.55 8.46 8.27 2c4oB1 ARG 72 HA 0.07 0.09 0.39 -0.75 4.34 4.13 2c4oB1 ARG 72 HB2 -0.32 0.00 0.13 -0.04 1.90 1.67 2c4oB1 ARG 72 HB3 -0.53 -0.02 -0.01 -0.04 1.80 1.21 2c4oB1 ARG 72 HG2 -0.31 -0.04 -0.08 -0.04 1.67 1.20 2c4oB1 ARG 72 HG3 -0.10 0.05 0.05 -0.04 1.67 1.63 2c4oB1 ARG 72 HD2 -1.60 -0.03 -0.03 -0.04 3.22 1.52 2c4oB1 ARG 72 HD3 -0.45 -0.03 0.00 -0.04 3.22 2.70 2c4oB1 ILE 73 H 0.24 0.27 0.16 -0.55 8.25 8.38 2c4oB1 ILE 73 HA 0.56 0.09 0.52 -0.75 4.18 4.60 2c4oB1 ILE 73 HB -0.06 0.14 -0.36 -0.04 1.89 1.57 2c4oB1 ILE 73 HG12 -0.01 -0.02 -0.35 -0.04 1.49 1.07 2c4oB1 ILE 73 HG13 0.25 -0.00 -0.00 -0.04 1.21 1.41 2c4oB1 ILE 73 HG23 -0.53 -0.01 -0.16 -0.04 0.93 0.19 2c4oB1 ILE 73 HD13 -1.33 0.00 -0.14 -0.04 0.88 -0.63 2c4oB1 TYR 74 H 0.33 0.22 0.04 -0.55 8.29 8.33 2c4oB1 TYR 74 HA -0.79 0.10 0.70 -0.75 4.56 3.82 2c4oB1 TYR 74 HB2 -1.44 -0.01 0.02 -0.04 3.06 1.58 2c4oB1 TYR 74 HB3 -0.51 0.03 0.19 -0.04 2.98 2.64 2c4oB1 TYR 74 HD2 -1.69 0.03 -0.04 -0.04 7.15 5.41 2c4oB1 TYR 74 HE2 -0.42 -0.01 -0.04 -0.04 6.85 6.35 2c4oB1 HIS 75 H -0.29 0.43 0.14 -0.55 8.41 8.14 2c4oB1 HIS 75 HA -0.17 0.22 0.74 -0.75 4.63 4.67 2c4oB1 HIS 75 HB2 -0.24 0.06 -0.36 -0.04 3.26 2.67 2c4oB1 HIS 75 HB3 -0.25 0.02 -0.09 -0.04 3.20 2.83 2c4oB1 HIS 75 HD2 -0.08 0.10 0.00 -0.04 6.97 6.95 2c4oB1 HIS 75 HE1 -0.12 -0.03 -0.03 -0.04 7.75 7.53 2c4oB1 PRO 76 HA -0.22 0.09 0.53 -0.51 4.44 4.33 2c4oB1 PRO 76 HB2 -0.21 0.02 -0.10 -0.04 2.28 1.95 2c4oB1 PRO 76 HB3 -0.22 0.01 -0.23 -0.04 2.02 1.53 2c4oB1 PRO 76 HG2 -0.63 -0.00 -0.06 -0.04 2.03 1.30 2c4oB1 PRO 76 HG3 -0.62 0.11 -0.09 -0.04 2.03 1.39 2c4oB1 PRO 76 HD2 -1.41 0.20 0.18 -0.04 3.68 2.61 2c4oB1 PRO 76 HD3 -0.31 0.19 0.01 -0.04 3.65 3.49 2c4oB1 ASN 77 H 0.11 0.20 -0.25 -0.55 8.53 8.04 2c4oB1 ASN 77 HA 0.01 0.11 0.94 -0.75 4.76 5.06 2c4oB1 ASN 77 HB2 0.24 0.04 0.06 -0.04 2.88 3.19 2c4oB1 ASN 77 HB3 0.06 0.09 0.29 -0.04 2.79 3.18 2c4oB1 ASN 77 HD21 -0.04 0.20 -0.07 -0.04 7.03 7.07 2c4oB1 ASN 77 HD22 -0.02 0.18 0.18 -0.04 7.74 8.04 2c4oB1 ILE 78 H 0.01 0.29 -0.51 -0.55 8.25 7.50 2c4oB1 ILE 78 HA 0.01 0.48 0.75 -0.75 4.18 4.67 2c4oB1 ILE 78 HB -0.14 -0.05 0.00 -0.04 1.89 1.65 2c4oB1 ILE 78 HG12 -0.03 0.08 -0.08 -0.04 1.49 1.42 2c4oB1 ILE 78 HG13 -0.07 -0.26 -0.86 -0.04 1.21 -0.03 2c4oB1 ILE 78 HG23 -0.17 0.07 -0.21 -0.04 0.93 0.58 2c4oB1 ILE 78 HD13 -0.62 0.00 -0.18 -0.04 0.88 0.04 2c4oB1 ASN 79 H 0.01 0.22 0.01 -0.55 8.53 8.21 2c4oB1 ASN 79 HA -0.01 0.17 0.47 -0.75 4.76 4.63 2c4oB1 ASN 79 HB2 0.01 -0.14 0.23 -0.04 2.88 2.94 2c4oB1 ASN 79 HB3 0.00 0.15 0.05 -0.04 2.79 2.95 2c4oB1 ASN 79 HD21 0.02 0.02 0.01 -0.04 7.03 7.04 2c4oB1 ASN 79 HD22 0.01 0.11 0.04 -0.04 7.74 7.86 2c4oB1 SER 80 H 0.03 0.13 0.18 -0.55 8.46 8.25 2c4oB1 SER 80 HA 0.07 0.19 0.51 -0.75 4.49 4.51 2c4oB1 SER 80 HB2 0.04 0.06 0.06 -0.04 3.95 4.07 2c4oB1 SER 80 HB3 0.07 0.02 0.13 -0.04 3.93 4.10 2c4oB1 ASN 81 H 0.03 0.00 -0.09 -0.55 8.53 7.92 2c4oB1 ASN 81 HA 0.04 0.19 0.53 -0.75 4.76 4.77 2c4oB1 ASN 81 HB2 0.03 -0.10 0.05 -0.04 2.88 2.82 2c4oB1 ASN 81 HB3 0.03 0.07 0.11 -0.04 2.79 2.96 2c4oB1 ASN 81 HD21 0.02 0.02 0.01 -0.04 7.03 7.04 2c4oB1 ASN 81 HD22 0.02 -0.02 0.03 -0.04 7.74 7.73 2c4oB1 GLY 82 H 0.05 0.22 -0.76 -0.55 8.43 7.40 2c4oB1 GLY 82 HA2 0.11 0.11 0.18 -0.51 4.01 3.90 2c4oB1 GLY 82 HA3 0.14 0.46 0.59 -0.51 4.01 4.69 2c4oB1 SER 83 H 0.05 -0.13 -0.41 -0.55 8.46 7.43 2c4oB1 SER 83 HA 0.05 0.12 0.39 -0.75 4.49 4.30 2c4oB1 SER 83 HB2 0.02 -0.16 0.01 -0.04 3.95 3.79 2c4oB1 SER 83 HB3 0.02 0.10 -0.04 -0.04 3.93 3.97 2c4oB1 ILE 84 H 0.04 0.23 0.25 -0.55 8.25 8.22 2c4oB1 ILE 84 HA 0.05 0.28 1.00 -0.75 4.18 4.76 2c4oB1 ILE 84 HB 0.02 0.01 0.13 -0.04 1.89 2.01 2c4oB1 ILE 84 HG12 0.28 0.04 -0.11 -0.04 1.49 1.66 2c4oB1 ILE 84 HG13 0.12 0.04 0.01 -0.04 1.21 1.34 2c4oB1 ILE 84 HG23 0.03 -0.02 -0.19 -0.04 0.93 0.71 2c4oB1 ILE 84 HD13 -0.06 -0.01 -0.20 -0.04 0.88 0.58 2c4oB1 CYS 85 H 0.02 0.74 0.22 -0.55 8.50 8.93 2c4oB1 CYS 85 HA 0.01 0.10 0.72 -0.75 4.58 4.66 2c4oB1 CYS 85 HB2 0.01 -0.04 0.01 -0.04 2.97 2.90 2c4oB1 CYS 85 HB3 0.02 0.01 0.29 -0.04 2.97 3.25 2c4oB1 LEU 86 H 0.01 0.40 -0.04 -0.55 8.37 8.20 2c4oB1 LEU 86 HA 0.02 0.16 0.83 -0.75 4.35 4.61 2c4oB1 LEU 86 HB2 0.01 0.05 -0.21 -0.04 1.64 1.46 2c4oB1 LEU 86 HB3 0.03 -0.11 -0.02 -0.04 1.64 1.49 2c4oB1 LEU 86 HG 0.02 -0.11 -0.05 -0.04 1.64 1.47 2c4oB1 LEU 86 HD13 0.01 0.04 0.01 -0.04 0.93 0.95 2c4oB1 LEU 86 HD23 0.01 0.02 -0.21 -0.04 0.89 0.67 2c4oB1 ASP 87 H 0.03 0.25 0.09 -0.55 8.40 8.21 2c4oB1 ASP 87 HA 0.04 0.08 0.38 -0.75 4.63 4.37 2c4oB1 ASP 87 HB2 0.03 0.06 0.14 -0.04 2.71 2.89 2c4oB1 ASP 87 HB3 0.04 -0.02 -0.02 -0.04 2.70 2.65 2c4oB1 ILE 88 H 0.06 0.14 -0.22 -0.55 8.25 7.67 2c4oB1 ILE 88 HA 0.12 0.14 -0.02 -0.75 4.18 3.67 2c4oB1 ILE 88 HB 0.06 -0.04 0.02 -0.04 1.89 1.89 2c4oB1 ILE 88 HG12 0.05 -0.05 -0.06 -0.04 1.49 1.40 2c4oB1 ILE 88 HG13 0.14 0.01 0.02 -0.04 1.21 1.33 2c4oB1 ILE 88 HG23 0.11 -0.00 -0.27 -0.04 0.93 0.73 2c4oB1 ILE 88 HD13 -0.01 0.04 0.04 -0.04 0.88 0.91 2c4oB1 LEU 89 H 0.07 0.27 -0.61 -0.55 8.37 7.56 2c4oB1 LEU 89 HA 0.06 0.11 0.49 -0.75 4.35 4.25 2c4oB1 LEU 89 HB2 0.01 0.17 0.11 -0.04 1.64 1.88 2c4oB1 LEU 89 HB3 -0.05 0.03 0.15 -0.04 1.64 1.73 2c4oB1 LEU 89 HG 0.02 -0.10 -0.09 -0.04 1.64 1.43 2c4oB1 LEU 89 HD13 -0.03 -0.01 0.01 -0.04 0.93 0.86 2c4oB1 LEU 89 HD23 -0.10 0.03 0.03 -0.04 0.89 0.80 2c4oB1 ARG 90 H 0.11 0.34 -0.68 -0.55 8.46 7.68 2c4oB1 ARG 90 HA -0.01 0.15 0.55 -0.75 4.34 4.29 2c4oB1 ARG 90 HB2 -0.00 0.07 -0.28 -0.04 1.90 1.65 2c4oB1 ARG 90 HB3 0.03 -0.33 0.18 -0.04 1.80 1.64 2c4oB1 ARG 90 HG2 0.01 0.00 -0.06 -0.04 1.67 1.58 2c4oB1 ARG 90 HG3 -0.02 0.08 0.07 -0.04 1.67 1.75 2c4oB1 ARG 90 HD2 -0.00 0.00 -0.02 -0.04 3.22 3.17 2c4oB1 ARG 90 HD3 0.01 -0.05 0.00 -0.04 3.22 3.14 2c4oB1 SER 91 H 0.05 0.08 0.17 -0.55 8.46 8.21 2c4oB1 SER 91 HA 0.07 0.09 0.45 -0.75 4.49 4.34 2c4oB1 SER 91 HB2 0.04 -0.09 0.16 -0.04 3.95 4.03 2c4oB1 SER 91 HB3 0.04 0.02 0.05 -0.04 3.93 4.00 2c4oB1 GLN 92 H 0.08 0.27 -0.15 -0.55 8.47 8.12 2c4oB1 GLN 92 HA 0.04 0.17 0.54 -0.75 4.36 4.36 2c4oB1 GLN 92 HB2 0.05 -0.18 -0.41 -0.04 2.15 1.57 2c4oB1 GLN 92 HB3 0.03 0.01 0.09 -0.04 2.02 2.10 2c4oB1 GLN 92 HG2 0.02 -0.02 -0.04 -0.04 2.40 2.31 2c4oB1 GLN 92 HG3 0.01 0.07 -0.04 -0.04 2.39 2.40 2c4oB1 GLN 92 HE21 0.02 0.01 -0.02 -0.04 6.97 6.94 2c4oB1 GLN 92 HE22 0.02 0.01 -0.03 -0.04 7.69 7.65 2c4oB1 TRP 93 H 0.24 0.37 -0.84 -0.55 7.97 7.20 2c4oB1 TRP 93 HA -0.02 0.09 0.64 -0.75 4.62 4.57 2c4oB1 TRP 93 HB2 -0.01 0.05 -0.11 -0.04 3.23 3.12 2c4oB1 TRP 93 HB3 -0.01 0.18 0.01 -0.04 3.23 3.38 2c4oB1 TRP 93 HD1 -0.01 0.01 -0.32 -0.04 7.22 6.86 2c4oB1 TRP 93 HE1 -0.09 0.17 -0.58 -0.04 10.20 9.65 2c4oB1 TRP 93 HE3 -0.02 0.32 0.05 -0.04 7.59 7.89 2c4oB1 TRP 93 HZ2 -0.28 0.03 -0.10 -0.04 7.44 7.05 2c4oB1 TRP 93 HZ3 -0.01 -0.11 -0.14 -0.04 7.13 6.84 2c4oB1 TRP 93 HH2 0.07 -0.10 -0.17 -0.04 7.19 6.94 2c4oB1 SER 94 H -1.56 0.23 0.16 -0.55 8.46 6.74 2c4oB1 SER 94 HA -0.45 0.22 0.66 -0.75 4.49 4.17 2c4oB1 SER 94 HB2 -0.26 0.14 -0.17 -0.04 3.95 3.63 2c4oB1 SER 94 HB3 -0.43 -0.04 -0.02 -0.04 3.93 3.40 2c4oB1 PRO 95 HA -0.44 0.33 0.45 -0.51 4.44 4.28 2c4oB1 PRO 95 HB2 -0.29 -0.03 -0.01 -0.04 2.28 1.91 2c4oB1 PRO 95 HB3 -0.57 -0.01 -0.04 -0.04 2.02 1.35 2c4oB1 PRO 95 HG2 -0.07 -0.00 0.05 -0.04 2.03 1.97 2c4oB1 PRO 95 HG3 -0.10 0.13 0.03 -0.04 2.03 2.04 2c4oB1 PRO 95 HD2 -0.20 0.05 0.19 -0.04 3.68 3.68 2c4oB1 PRO 95 HD3 -0.19 0.21 0.16 -0.04 3.65 3.79 2c4oB1 ALA 96 H -0.36 0.03 -0.42 -0.55 8.40 7.10 2c4oB1 ALA 96 HA -0.21 0.10 0.46 -0.75 4.34 3.93 2c4oB1 ALA 96 HB3 -0.18 -0.01 0.03 -0.04 1.41 1.21 2c4oB1 LEU 97 H -0.65 0.49 -0.46 -0.55 8.37 7.21 2c4oB1 LEU 97 HA -0.23 0.04 0.65 -0.75 4.35 4.06 2c4oB1 LEU 97 HB2 -1.39 0.26 0.13 -0.04 1.64 0.61 2c4oB1 LEU 97 HB3 -0.33 -0.07 0.03 -0.04 1.64 1.24 2c4oB1 LEU 97 HG -0.23 -0.04 0.01 -0.04 1.64 1.34 2c4oB1 LEU 97 HD13 -0.38 -0.01 -0.16 -0.04 0.93 0.35 2c4oB1 LEU 97 HD23 -0.49 -0.12 0.13 -0.04 0.89 0.37 2c4oB1 THR 98 H -0.03 0.11 0.21 -0.55 8.28 8.03 2c4oB1 THR 98 HA 0.18 0.31 0.83 -0.75 4.39 4.95 2c4oB1 THR 98 HB 0.08 -0.09 0.16 -0.04 4.32 4.43 2c4oB1 THR 98 HG23 -0.00 0.07 -0.21 -0.04 1.22 1.04 2c4oB1 ILE 99 H 0.16 0.27 0.14 -0.55 8.25 8.27 2c4oB1 ILE 99 HA 0.06 0.10 0.37 -0.75 4.18 3.96 2c4oB1 ILE 99 HB -0.02 0.04 0.08 -0.04 1.89 1.94 2c4oB1 ILE 99 HG12 -0.01 0.02 -0.06 -0.04 1.49 1.40 2c4oB1 ILE 99 HG13 -0.14 0.00 -0.02 -0.04 1.21 1.01 2c4oB1 ILE 99 HG23 0.02 0.01 -0.21 -0.04 0.93 0.71 2c4oB1 ILE 99 HD13 -0.39 0.01 -0.14 -0.04 0.88 0.32 2c4oB1 SER 100 H 0.08 0.06 -0.29 -0.55 8.46 7.76 2c4oB1 SER 100 HA 0.08 0.17 0.43 -0.75 4.49 4.41 2c4oB1 SER 100 HB2 0.05 0.12 0.02 -0.04 3.95 4.09 2c4oB1 SER 100 HB3 0.08 0.08 0.07 -0.04 3.93 4.12 2c4oB1 LYS 101 H 0.04 0.08 -0.14 -0.55 8.42 7.85 2c4oB1 LYS 101 HA 0.02 0.08 0.41 -0.75 4.32 4.07 2c4oB1 LYS 101 HB2 0.01 -0.02 0.16 -0.04 1.87 1.98 2c4oB1 LYS 101 HB3 -0.00 0.02 0.03 -0.04 1.79 1.80 2c4oB1 LYS 101 HG2 -0.00 0.03 0.02 -0.04 1.46 1.47 2c4oB1 LYS 101 HG3 -0.00 -0.03 0.06 -0.04 1.46 1.44 2c4oB1 LYS 101 HD2 -0.06 0.02 0.06 -0.04 1.69 1.67 2c4oB1 LYS 101 HD3 -0.03 0.00 0.02 -0.04 1.68 1.62 2c4oB1 LYS 101 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.92 2c4oB1 LYS 101 HE3 -0.03 0.03 0.01 -0.04 2.99 2.96 2c4oB1 VAL 102 H 0.07 0.33 -0.34 -0.55 8.24 7.75 2c4oB1 VAL 102 HA 0.06 0.02 0.36 -0.75 4.13 3.81 2c4oB1 VAL 102 HB 0.03 0.09 0.05 -0.04 2.12 2.25 2c4oB1 VAL 102 HG13 0.00 -0.01 -0.14 -0.04 0.97 0.79 2c4oB1 VAL 102 HG23 0.20 0.13 -0.10 -0.04 0.95 1.14 2c4oB1 LEU 103 H 0.03 0.49 -0.28 -0.55 8.37 8.06 2c4oB1 LEU 103 HA -0.02 0.02 0.36 -0.75 4.35 3.96 2c4oB1 LEU 103 HB2 0.03 0.18 0.17 -0.04 1.64 1.98 2c4oB1 LEU 103 HB3 0.02 -0.01 -0.05 -0.04 1.64 1.55 2c4oB1 LEU 103 HG 0.05 0.27 0.06 -0.04 1.64 1.97 2c4oB1 LEU 103 HD13 0.08 -0.01 -0.13 -0.04 0.93 0.83 2c4oB1 LEU 103 HD23 0.00 -0.02 -0.10 -0.04 0.89 0.73 2c4oB1 LEU 104 H 0.02 0.45 -0.12 -0.55 8.37 8.17 2c4oB1 LEU 104 HA 0.01 0.04 0.36 -0.75 4.35 4.01 2c4oB1 LEU 104 HB2 0.01 0.08 0.16 -0.04 1.64 1.85 2c4oB1 LEU 104 HB3 0.01 -0.03 -0.04 -0.04 1.64 1.54 2c4oB1 LEU 104 HG 0.02 -0.04 -0.01 -0.04 1.64 1.56 2c4oB1 LEU 104 HD13 0.02 -0.01 0.00 -0.04 0.93 0.90 2c4oB1 LEU 104 HD23 0.03 0.13 0.02 -0.04 0.89 1.02 2c4oB1 SER 105 H 0.01 0.56 -0.28 -0.55 8.46 8.21 2c4oB1 SER 105 HA 0.01 0.01 0.36 -0.75 4.49 4.11 2c4oB1 SER 105 HB2 0.02 0.06 0.09 -0.04 3.95 4.07 2c4oB1 SER 105 HB3 0.02 0.13 0.08 -0.04 3.93 4.13 2c4oB1 ILE 106 H -0.01 0.48 -0.30 -0.55 8.25 7.87 2c4oB1 ILE 106 HA -0.03 0.01 0.48 -0.75 4.18 3.89 2c4oB1 ILE 106 HB -0.04 0.13 0.11 -0.04 1.89 2.04 2c4oB1 ILE 106 HG12 -0.02 -0.08 -0.07 -0.04 1.49 1.28 2c4oB1 ILE 106 HG13 -0.02 0.23 0.02 -0.04 1.21 1.40 2c4oB1 ILE 106 HG23 -0.02 -0.01 -0.21 -0.04 0.93 0.64 2c4oB1 ILE 106 HD13 -0.09 -0.02 -0.14 -0.04 0.88 0.59 2c4oB1 CYS 107 H -0.02 0.77 -0.00 -0.55 8.50 8.70 2c4oB1 CYS 107 HA -0.04 0.02 0.31 -0.75 4.58 4.11 2c4oB1 CYS 107 HB2 0.00 0.07 0.08 -0.04 2.97 3.09 2c4oB1 CYS 107 HB3 0.00 -0.04 -0.01 -0.04 2.97 2.89 2c4oB1 SER 108 H -0.01 0.43 -0.50 -0.55 8.46 7.84 2c4oB1 SER 108 HA 0.01 0.03 0.50 -0.75 4.49 4.27 2c4oB1 SER 108 HB2 0.01 -0.06 0.01 -0.04 3.95 3.87 2c4oB1 SER 108 HB3 0.01 0.01 0.05 -0.04 3.93 3.96 2c4oB1 LEU 109 H -0.03 0.37 -0.21 -0.55 8.37 7.95 2c4oB1 LEU 109 HA 0.01 0.13 0.28 -0.75 4.35 4.01 2c4oB1 LEU 109 HB2 -0.02 0.05 0.16 -0.04 1.64 1.78 2c4oB1 LEU 109 HB3 -0.11 0.17 0.11 -0.04 1.64 1.77 2c4oB1 LEU 109 HG -0.04 -0.06 -0.16 -0.04 1.64 1.34 2c4oB1 LEU 109 HD13 0.06 0.00 0.08 -0.04 0.93 1.04 2c4oB1 LEU 109 HD23 -0.05 -0.01 -0.07 -0.04 0.89 0.72 2c4oB1 LEU 110 H -0.12 0.39 -0.52 -0.55 8.37 7.58 2c4oB1 LEU 110 HA -0.28 -0.01 0.34 -0.75 4.35 3.65 2c4oB1 LEU 110 HB2 -0.17 0.20 0.06 -0.04 1.64 1.69 2c4oB1 LEU 110 HB3 -0.26 -0.06 -0.09 -0.04 1.64 1.19 2c4oB1 LEU 110 HG -0.45 -0.00 -0.09 -0.04 1.64 1.05 2c4oB1 LEU 110 HD13 -1.28 -0.02 -0.07 -0.04 0.93 -0.48 2c4oB1 LEU 110 HD23 -0.36 0.01 -0.18 -0.04 0.89 0.32 2c4oB1 CYS 111 H 0.00 0.24 -0.37 -0.55 8.50 7.83 2c4oB1 CYS 111 HA 0.11 0.02 0.59 -0.75 4.58 4.54 2c4oB1 CYS 111 HB2 0.04 0.09 0.09 -0.04 2.97 3.14 2c4oB1 CYS 111 HB3 0.06 -0.09 0.07 -0.04 2.97 2.96 2c4oB1 ASP 112 H 0.04 0.48 -0.24 -0.55 8.40 8.14 2c4oB1 ASP 112 HA 0.07 0.12 0.74 -0.75 4.63 4.80 2c4oB1 ASP 112 HB2 0.04 -0.05 -0.21 -0.04 2.71 2.45 2c4oB1 ASP 112 HB3 0.03 -0.05 0.12 -0.04 2.70 2.76 2c4oB1 PRO 113 HA 0.03 0.07 0.54 -0.51 4.44 4.58 2c4oB1 PRO 113 HB2 -0.58 -0.12 -0.05 -0.04 2.28 1.49 2c4oB1 PRO 113 HB3 -0.45 0.06 0.09 -0.04 2.02 1.69 2c4oB1 PRO 113 HG2 -1.06 -0.03 0.00 -0.04 2.03 0.91 2c4oB1 PRO 113 HG3 -0.88 0.02 0.02 -0.04 2.03 1.14 2c4oB1 PRO 113 HD2 -0.00 0.10 0.06 -0.04 3.68 3.79 2c4oB1 PRO 113 HD3 0.03 0.25 -0.15 -0.04 3.65 3.74 2c4oB1 ASN 114 H -0.05 0.13 0.07 -0.55 8.53 8.14 2c4oB1 ASN 114 HA -0.01 0.25 0.84 -0.75 4.76 5.10 2c4oB1 ASN 114 HB2 -0.01 0.06 0.25 -0.04 2.88 3.14 2c4oB1 ASN 114 HB3 -0.00 -0.09 0.13 -0.04 2.79 2.79 2c4oB1 ASN 114 HD21 0.02 0.01 0.06 -0.04 7.03 7.08 2c4oB1 ASN 114 HD22 0.02 0.05 0.13 -0.04 7.74 7.89 2c4oB1 PRO 115 HA -0.05 0.00 0.29 -0.51 4.44 4.17 2c4oB1 PRO 115 HB2 0.11 0.07 0.06 -0.04 2.28 2.48 2c4oB1 PRO 115 HB3 0.29 0.03 0.07 -0.04 2.02 2.36 2c4oB1 PRO 115 HG2 0.08 -0.00 -0.06 -0.04 2.03 2.01 2c4oB1 PRO 115 HG3 0.29 0.08 -0.01 -0.04 2.03 2.35 2c4oB1 PRO 115 HD2 0.07 0.16 0.20 -0.04 3.68 4.07 2c4oB1 PRO 115 HD3 0.04 0.21 -0.22 -0.04 3.65 3.65 2c4oB1 ASP 116 H 0.00 -0.01 -0.82 -0.55 8.40 7.02 2c4oB1 ASP 116 HA 0.00 0.11 0.53 -0.75 4.63 4.52 2c4oB1 ASP 116 HB2 0.00 -0.01 -0.04 -0.04 2.71 2.62 2c4oB1 ASP 116 HB3 0.00 -0.00 0.03 -0.04 2.70 2.69 2c4oB1 ASP 117 H -0.01 0.45 -0.20 -0.55 8.40 8.08 2c4oB1 ASP 117 HA -0.01 0.18 0.76 -0.75 4.63 4.80 2c4oB1 ASP 117 HB2 0.00 -0.00 0.06 -0.04 2.71 2.72 2c4oB1 ASP 117 HB3 -0.00 -0.07 -0.06 -0.04 2.70 2.52 2c4oB1 PRO 118 HA -0.05 0.16 0.58 -0.51 4.44 4.61 2c4oB1 PRO 118 HB2 -0.04 -0.16 -0.29 -0.04 2.28 1.75 2c4oB1 PRO 118 HB3 -0.04 0.05 -0.03 -0.04 2.02 1.95 2c4oB1 PRO 118 HG2 -0.02 -0.02 0.05 -0.04 2.03 2.01 2c4oB1 PRO 118 HG3 -0.01 0.05 -0.01 -0.04 2.03 2.02 2c4oB1 PRO 118 HD2 -0.01 0.16 -0.07 -0.04 3.68 3.72 2c4oB1 PRO 118 HD3 -0.01 0.24 -0.61 -0.04 3.65 3.23 2c4oB1 LEU 119 H -0.04 0.89 0.45 -0.55 8.37 9.12 2c4oB1 LEU 119 HA -0.01 0.12 0.62 -0.75 4.35 4.33 2c4oB1 LEU 119 HB2 -0.00 0.05 -0.01 -0.04 1.64 1.64 2c4oB1 LEU 119 HB3 -0.02 -0.03 -0.21 -0.04 1.64 1.34 2c4oB1 LEU 119 HG -0.00 -0.09 -0.04 -0.04 1.64 1.46 2c4oB1 LEU 119 HD13 0.00 0.01 -0.02 -0.04 0.93 0.89 2c4oB1 LEU 119 HD23 0.01 -0.05 -0.26 -0.04 0.89 0.55 2c4oB1 VAL 120 H -0.06 0.26 -0.04 -0.55 8.24 7.85 2c4oB1 VAL 120 HA -0.04 0.18 0.72 -0.75 4.13 4.24 2c4oB1 VAL 120 HB -0.14 0.01 0.18 -0.04 2.12 2.13 2c4oB1 VAL 120 HG13 -0.09 -0.07 0.01 -0.04 0.97 0.78 2c4oB1 VAL 120 HG23 -0.05 0.03 -0.25 -0.04 0.95 0.64 2c4oB1 PRO 121 HA -0.03 0.09 0.40 -0.51 4.44 4.39 2c4oB1 PRO 121 HB2 -0.01 -0.02 0.06 -0.04 2.28 2.27 2c4oB1 PRO 121 HB3 -0.01 0.07 0.03 -0.04 2.02 2.08 2c4oB1 PRO 121 HG2 -0.01 0.07 0.00 -0.04 2.03 2.05 2c4oB1 PRO 121 HG3 -0.01 0.14 -0.03 -0.04 2.03 2.09 2c4oB1 PRO 121 HD2 -0.01 0.10 0.06 -0.04 3.68 3.79 2c4oB1 PRO 121 HD3 -0.02 0.24 -0.50 -0.04 3.65 3.33 2c4oB1 GLU 122 H -0.02 0.15 -0.17 -0.55 8.60 8.02 2c4oB1 GLU 122 HA 0.01 0.08 0.43 -0.75 4.29 4.05 2c4oB1 GLU 122 HB2 0.01 0.03 0.08 -0.04 2.09 2.18 2c4oB1 GLU 122 HB3 -0.01 0.00 0.05 -0.04 1.99 1.99 2c4oB1 GLU 122 HG2 0.04 0.04 -0.02 -0.04 2.34 2.36 2c4oB1 GLU 122 HG3 0.04 0.02 -0.21 -0.04 2.34 2.15 2c4oB1 ILE 123 H -0.10 0.24 -0.18 -0.55 8.25 7.66 2c4oB1 ILE 123 HA -0.08 0.06 0.41 -0.75 4.18 3.81 2c4oB1 ILE 123 HB -0.29 0.13 -0.01 -0.04 1.89 1.69 2c4oB1 ILE 123 HG12 -0.77 0.00 -0.07 -0.04 1.49 0.61 2c4oB1 ILE 123 HG13 -0.28 -0.11 -0.02 -0.04 1.21 0.76 2c4oB1 ILE 123 HG23 -0.53 -0.01 -0.30 -0.04 0.93 0.05 2c4oB1 ILE 123 HD13 -0.79 0.03 -0.08 -0.04 0.88 -0.01 2c4oB1 ALA 124 H -0.06 0.31 -0.17 -0.55 8.40 7.93 2c4oB1 ALA 124 HA -0.03 0.03 0.39 -0.75 4.34 3.98 2c4oB1 ALA 124 HB3 -0.03 0.06 0.09 -0.04 1.41 1.49 2c4oB1 ARG 125 H 0.02 0.34 -0.39 -0.55 8.46 7.87 2c4oB1 ARG 125 HA 0.03 0.10 0.51 -0.75 4.34 4.22 2c4oB1 ARG 125 HB2 0.02 0.06 0.12 -0.04 1.90 2.05 2c4oB1 ARG 125 HB3 0.03 0.09 0.23 -0.04 1.80 2.11 2c4oB1 ARG 125 HG2 0.02 -0.07 -0.27 -0.04 1.67 1.31 2c4oB1 ARG 125 HG3 0.01 0.01 0.00 -0.04 1.67 1.65 2c4oB1 ARG 125 HD2 0.01 0.00 -0.00 -0.04 3.22 3.19 2c4oB1 ARG 125 HD3 0.02 -0.00 -0.01 -0.04 3.22 3.19 2c4oB1 ILE 126 H 0.07 0.48 0.09 -0.55 8.25 8.34 2c4oB1 ILE 126 HA 0.06 -0.04 0.33 -0.75 4.18 3.77 2c4oB1 ILE 126 HB 0.14 -0.00 0.03 -0.04 1.89 2.02 2c4oB1 ILE 126 HG12 0.18 -0.05 -0.00 -0.04 1.49 1.57 2c4oB1 ILE 126 HG13 0.12 0.13 0.21 -0.04 1.21 1.62 2c4oB1 ILE 126 HG23 0.07 0.00 0.06 -0.04 0.93 1.02 2c4oB1 ILE 126 HD13 0.37 -0.00 -0.16 -0.04 0.88 1.05 2c4oB1 TYR 127 H 0.19 0.22 -1.01 -0.55 8.29 7.15 2c4oB1 TYR 127 HA -0.12 0.01 0.43 -0.75 4.56 4.13 2c4oB1 TYR 127 HB2 -0.09 0.04 0.04 -0.04 3.06 3.01 2c4oB1 TYR 127 HB3 -0.11 0.16 0.07 -0.04 2.98 3.05 2c4oB1 TYR 127 HD2 -1.01 -0.01 -0.02 -0.04 7.15 6.07 2c4oB1 TYR 127 HE2 -0.31 0.02 -0.01 -0.04 6.85 6.52 2c4oB1 LYS 128 H 0.02 0.48 0.02 -0.55 8.42 8.38 2c4oB1 LYS 128 HA -0.28 0.10 0.64 -0.75 4.32 4.03 2c4oB1 LYS 128 HB2 -0.02 0.05 0.20 -0.04 1.87 2.06 2c4oB1 LYS 128 HB3 -0.06 -0.06 0.05 -0.04 1.79 1.68 2c4oB1 LYS 128 HG2 -0.03 -0.05 0.02 -0.04 1.46 1.36 2c4oB1 LYS 128 HG3 0.08 0.20 0.12 -0.04 1.46 1.82 2c4oB1 LYS 128 HD2 0.01 0.01 -0.00 -0.04 1.69 1.66 2c4oB1 LYS 128 HD3 -0.01 -0.06 -0.01 -0.04 1.68 1.56 2c4oB1 LYS 128 HE2 0.03 -0.07 -0.14 -0.04 2.99 2.77 2c4oB1 LYS 128 HE3 0.04 0.06 -0.17 -0.04 2.99 2.89 2c4oB1 THR 129 H -0.03 0.42 -0.04 -0.55 8.28 8.09 2c4oB1 THR 129 HA -0.05 0.21 0.88 -0.75 4.39 4.68 2c4oB1 THR 129 HB -0.01 -0.03 0.02 -0.04 4.32 4.26 2c4oB1 THR 129 HG23 -0.01 0.01 -0.07 -0.04 1.22 1.11 2c4oB1 ASP 130 H -0.01 0.40 -0.21 -0.55 8.40 8.02 2c4oB1 ASP 130 HA -0.02 0.12 0.75 -0.75 4.63 4.73 2c4oB1 ASP 130 HB2 0.01 0.06 -0.14 -0.04 2.71 2.60 2c4oB1 ASP 130 HB3 0.04 0.03 0.21 -0.04 2.70 2.94 2c4oB1 ARG 131 H -0.08 0.24 -0.07 -0.55 8.46 8.00 2c4oB1 ARG 131 HA -0.03 0.13 0.50 -0.75 4.34 4.19 2c4oB1 ARG 131 HB2 -0.17 0.04 0.14 -0.04 1.90 1.87 2c4oB1 ARG 131 HB3 -0.08 -0.03 0.01 -0.04 1.80 1.66 2c4oB1 ARG 131 HG2 -0.22 -0.06 0.09 -0.04 1.67 1.43 2c4oB1 ARG 131 HG3 -0.67 0.24 0.20 -0.04 1.67 1.40 2c4oB1 ARG 131 HD2 -0.40 0.05 0.08 -0.04 3.22 2.91 2c4oB1 ARG 131 HD3 -0.20 -0.06 0.04 -0.04 3.22 2.96 2c4oB1 GLU 132 H -0.00 0.12 -0.12 -0.55 8.60 8.06 2c4oB1 GLU 132 HA 0.03 0.11 0.41 -0.75 4.29 4.10 2c4oB1 GLU 132 HB2 0.00 -0.02 0.10 -0.04 2.09 2.13 2c4oB1 GLU 132 HB3 0.01 0.04 -0.05 -0.04 1.99 1.95 2c4oB1 GLU 132 HG2 -0.00 0.02 0.03 -0.04 2.34 2.35 2c4oB1 GLU 132 HG3 0.01 0.03 0.05 -0.04 2.34 2.39 2c4oB1 LYS 133 H 0.04 0.19 -0.26 -0.55 8.42 7.84 2c4oB1 LYS 133 HA 0.01 0.06 0.52 -0.75 4.32 4.15 2c4oB1 LYS 133 HB2 0.02 -0.04 0.10 -0.04 1.87 1.91 2c4oB1 LYS 133 HB3 0.05 0.18 0.10 -0.04 1.79 2.08 2c4oB1 LYS 133 HG2 -0.00 -0.02 0.09 -0.04 1.46 1.48 2c4oB1 LYS 133 HG3 0.01 0.00 0.03 -0.04 1.46 1.46 2c4oB1 LYS 133 HD2 0.03 0.04 -0.10 -0.04 1.69 1.62 2c4oB1 LYS 133 HD3 -0.03 -0.06 -0.19 -0.04 1.68 1.36 2c4oB1 LYS 133 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 2c4oB1 LYS 133 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.92 2c4oB1 TYR 134 H 0.18 0.40 -0.18 -0.55 8.29 8.15 2c4oB1 TYR 134 HA 0.07 -0.04 0.39 -0.75 4.56 4.22 2c4oB1 TYR 134 HB2 0.12 0.03 -0.11 -0.04 3.06 3.06 2c4oB1 TYR 134 HB3 0.08 0.22 0.30 -0.04 2.98 3.54 2c4oB1 TYR 134 HD2 0.13 0.02 -0.20 -0.04 7.15 7.05 2c4oB1 TYR 134 HE2 -0.09 -0.02 -0.05 -0.04 6.85 6.66 2c4oB1 ASN 135 H 0.21 0.56 -0.10 -0.55 8.53 8.65 2c4oB1 ASN 135 HA 0.05 0.04 0.45 -0.75 4.76 4.54 2c4oB1 ASN 135 HB2 0.05 0.13 0.14 -0.04 2.88 3.17 2c4oB1 ASN 135 HB3 0.04 -0.02 0.04 -0.04 2.79 2.81 2c4oB1 ASN 135 HD21 0.17 0.02 0.03 -0.04 7.03 7.21 2c4oB1 ASN 135 HD22 0.18 -0.03 0.08 -0.04 7.74 7.93 2c4oB1 ARG 136 H -0.02 0.27 -0.33 -0.55 8.46 7.83 2c4oB1 ARG 136 HA -0.05 0.05 0.42 -0.75 4.34 4.00 2c4oB1 ARG 136 HB2 -0.05 0.20 0.27 -0.04 1.90 2.27 2c4oB1 ARG 136 HB3 -0.05 -0.05 0.01 -0.04 1.80 1.67 2c4oB1 ARG 136 HG2 -0.02 -0.02 0.06 -0.04 1.67 1.66 2c4oB1 ARG 136 HG3 -0.01 0.21 0.14 -0.04 1.67 1.98 2c4oB1 ARG 136 HD2 -0.01 -0.04 0.05 -0.04 3.22 3.18 2c4oB1 ARG 136 HD3 -0.02 -0.01 0.02 -0.04 3.22 3.17 2c4oB1 ILE 137 H -0.21 0.53 0.01 -0.55 8.25 8.04 2c4oB1 ILE 137 HA -0.19 -0.00 0.44 -0.75 4.18 3.67 2c4oB1 ILE 137 HB -0.95 0.11 0.14 -0.04 1.89 1.15 2c4oB1 ILE 137 HG12 -0.19 -0.04 0.05 -0.04 1.49 1.27 2c4oB1 ILE 137 HG13 -0.20 0.18 0.12 -0.04 1.21 1.26 2c4oB1 ILE 137 HG23 -1.32 -0.02 -0.09 -0.04 0.93 -0.54 2c4oB1 ILE 137 HD13 -0.17 -0.02 -0.02 -0.04 0.88 0.63 2c4oB1 ALA 138 H -0.48 0.65 -0.08 -0.55 8.40 7.94 2c4oB1 ALA 138 HA -0.34 -0.07 0.43 -0.75 4.34 3.61 2c4oB1 ALA 138 HB3 -0.59 0.02 0.11 -0.04 1.41 0.92 2c4oB1 ARG 139 H -0.17 0.53 -0.23 -0.55 8.46 8.04 2c4oB1 ARG 139 HA -0.06 0.36 0.58 -0.75 4.34 4.46 2c4oB1 ARG 139 HB2 -0.06 0.10 0.25 -0.04 1.90 2.15 2c4oB1 ARG 139 HB3 -0.03 -0.10 0.05 -0.04 1.80 1.68 2c4oB1 ARG 139 HG2 -0.04 0.16 0.19 -0.04 1.67 1.93 2c4oB1 ARG 139 HG3 -0.08 0.04 0.19 -0.04 1.67 1.78 2c4oB1 ARG 139 HD2 -0.02 -0.05 -0.03 -0.04 3.22 3.07 2c4oB1 ARG 139 HD3 -0.01 -0.04 0.01 -0.04 3.22 3.14 2c4oB1 GLU 140 H -0.04 0.44 -0.11 -0.55 8.60 8.35 2c4oB1 GLU 140 HA 0.01 0.02 0.50 -0.75 4.29 4.07 2c4oB1 GLU 140 HB2 0.00 0.02 0.13 -0.04 2.09 2.21 2c4oB1 GLU 140 HB3 0.09 0.08 0.27 -0.04 1.99 2.39 2c4oB1 GLU 140 HG2 0.08 -0.02 -0.20 -0.04 2.34 2.16 2c4oB1 GLU 140 HG3 -0.01 -0.03 0.02 -0.04 2.34 2.28 2c4oB1 TRP 141 H 0.37 0.74 0.05 -0.55 7.97 8.59 2c4oB1 TRP 141 HA 0.01 -0.03 0.40 -0.75 4.62 4.25 2c4oB1 TRP 141 HB2 0.10 0.18 0.13 -0.04 3.23 3.60 2c4oB1 TRP 141 HB3 0.33 -0.04 -0.09 -0.04 3.23 3.39 2c4oB1 TRP 141 HD1 -0.10 0.02 0.04 -0.04 7.22 7.14 2c4oB1 TRP 141 HE1 -0.02 -0.04 -0.03 -0.04 10.20 10.07 2c4oB1 TRP 141 HE3 0.21 -0.06 -0.41 -0.04 7.59 7.28 2c4oB1 TRP 141 HZ2 0.19 -0.03 -0.04 -0.04 7.44 7.52 2c4oB1 TRP 141 HZ3 0.01 0.08 -0.16 -0.04 7.13 7.02 2c4oB1 TRP 141 HH2 0.08 -0.03 -0.04 -0.04 7.19 7.16 2c4oB1 THR 142 H 0.22 0.43 -0.45 -0.55 8.28 7.94 2c4oB1 THR 142 HA 0.28 -0.04 0.45 -0.75 4.39 4.34 2c4oB1 THR 142 HB 0.10 0.27 0.14 -0.04 4.32 4.79 2c4oB1 THR 142 HG23 0.14 0.00 -0.13 -0.04 1.22 1.20 2c4oB1 GLN 143 H 0.03 0.45 -0.31 -0.55 8.47 8.10 2c4oB1 GLN 143 HA -0.03 0.08 0.59 -0.75 4.36 4.25 2c4oB1 GLN 143 HB2 -0.02 0.01 0.12 -0.04 2.15 2.22 2c4oB1 GLN 143 HB3 -0.04 0.22 0.26 -0.04 2.02 2.42 2c4oB1 GLN 143 HG2 -0.04 -0.07 0.01 -0.04 2.40 2.25 2c4oB1 GLN 143 HG3 -0.08 -0.01 -0.26 -0.04 2.39 1.99 2c4oB1 GLN 143 HE21 -0.03 -0.01 0.03 -0.04 6.97 6.91 2c4oB1 GLN 143 HE22 -0.04 -0.05 -0.00 -0.04 7.69 7.56 2c4oB1 LYS 144 H -0.20 0.29 -0.04 -0.55 8.42 7.92 2c4oB1 LYS 144 HA -0.26 0.15 0.72 -0.75 4.32 4.17 2c4oB1 LYS 144 HB2 -0.96 0.01 0.09 -0.04 1.87 0.97 2c4oB1 LYS 144 HB3 -0.89 -0.04 0.07 -0.04 1.79 0.89 2c4oB1 LYS 144 HG2 -0.34 -0.06 -0.00 -0.04 1.46 1.02 2c4oB1 LYS 144 HG3 -0.24 0.01 -0.01 -0.04 1.46 1.17 2c4oB1 LYS 144 HD2 -0.16 -0.04 -0.02 -0.04 1.69 1.44 2c4oB1 LYS 144 HD3 -0.21 0.03 -0.11 -0.04 1.68 1.35 2c4oB1 LYS 144 HE2 -0.10 -0.06 -0.04 -0.04 2.99 2.75 2c4oB1 LYS 144 HE3 -0.11 -0.02 -0.03 -0.04 2.99 2.78 2c4oB1 TYR 145 H -0.10 0.25 -0.12 -0.55 8.29 7.78 2c4oB1 TYR 145 HA -0.02 0.20 1.07 -0.75 4.56 5.06 2c4oB1 TYR 145 HB2 0.11 0.17 0.04 -0.04 3.06 3.34 2c4oB1 TYR 145 HB3 0.04 -0.13 0.10 -0.04 2.98 2.96 2c4oB1 TYR 145 HD2 -0.03 0.07 -0.02 -0.04 7.15 7.12 2c4oB1 TYR 145 HE2 -0.89 -0.04 -0.04 -0.04 6.85 5.84 2c4oB1 ALA 146 H 0.05 0.19 0.15 -0.55 8.40 8.24 2c4oB1 ALA 146 HA -0.20 0.26 1.07 -0.75 4.34 4.71 2c4oB1 ALA 146 HB3 -0.64 -0.03 0.12 -0.04 1.41 0.82 2c4oB1 MET 147 H -0.05 0.14 -0.08 -0.55 8.47 7.93 2c4oB1 MET 147 HA -0.05 0.23 0.58 -0.75 4.52 4.52 2c4oB1 MET 147 HB2 -0.03 0.15 0.26 -0.04 2.15 2.48 2c4oB1 MET 147 HB3 -0.03 0.03 0.15 -0.04 2.03 2.14 2c4oB1 MET 147 HG2 -0.02 -0.08 0.04 -0.04 2.63 2.53 2c4oB1 MET 147 HG3 -0.02 -0.05 0.07 -0.04 2.56 2.52 2c4oB1 MET 147 HE3 0.01 0.00 -0.10 -0.04 2.10 1.97